Crystallography Open Database

Information card for entry 1545521

Preview

Coordinates	1545521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 O6
Calculated formula	C22 H20 O6
SMILES	O(CCC)C(=O)c1ccc2oc3oc4ccc(cc4c3c2c1)C(=O)OCCC
Title of publication	Synthesis and characterization of semiaromatic polyamides comprising benzofurobenzofuran repeating units
Authors of publication	Cretenoud, Julien; Özen, Bilal; Schmaltz, Thomas; Görl, Daniel; Fabrizio, Alberto; Corminboeuf, Clémence; Fadaei Tirani, Farzaneh; Scopelliti, Rosario; Frauenrath, Holger
Journal of publication	Polym. Chem.
Year of publication	2017
Journal volume	8
Journal issue	14
Pages of publication	2197
a	8.7557 ± 0.0004 Å
b	10.3822 ± 0.0004 Å
c	11.1677 ± 0.0005 Å
α	63.052 ± 0.004°
β	82.84 ± 0.004°
γ	86.27 ± 0.004°
Cell volume	897.85 ± 0.07 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0371
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
195191 (current)	2017-04-05	cif/ Updating files of 1545521, 1545522 Original log message: Adding full bibliography for 1545521--1545522.cif.	1545521.cif
194086	2017-03-08	cif/ Adding structures of 1545521, 1545522 via cif-deposit CGI script.	1545521.cif